7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
C36H51N3O4 — CID 15941457
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)N(C/C(C)=C/c2ccccc2)C[C@@H]2CCCN2CC2CCC(NC(C)C)CC2)cc2c1OC(C)(C)O2
InChIInChI=1S/C36H51N3O4/c1-25(2)37-30-16-14-28(15-17-30)23-38-18-10-13-31(38)24-39(22-26(3)19-27-11-8-7-9-12-27)35(40)29-20-32(41-6)34-33(21-29)42-36(4,5)43-34/h7-9,11-12,19-21,25,28,30-31,37H,10,13-18,22-24H2,1-6H3/b26-19+/t28?,30?,31-/m0/s1
InChIKeyMVGRPIGPQRRPRG-OSYZKAFNSA-N
MW589.82 g/mol
LogP6.77
Rot. Bonds11
About 7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 15941457) has the molecular formula C36H51N3O4 and a molecular weight of 589.82 g/mol. Its IUPAC name is 7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.
Molecular Properties
| Compound Name | 7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide |
|---|---|
| PubChem CID | 15941457 |
| Molecular Formula | C36H51N3O4 |
| Molecular Weight | 589.82 g/mol |
| Exact Mass | 589.39 |
| IUPAC Name | 7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide |
| SMILES | COc1cc(C(=O)N(C/C(C)=C/c2ccccc2)C[C@@H]2CCCN2CC2CCC(NC(C)C)CC2)cc2c1OC(C)(C)O2 |
| InChI | InChI=1S/C36H51N3O4/c1-25(2)37-30-16-14-28(15-17-30)23-38-18-10-13-31(38)24-39(22-26(3)19-27-11-8-7-9-12-27)35(40)29-20-32(41-6)34-33(21-29)42-36(4,5)43-34/h7-9,11-12,19-21,25,28,30-31,37H,10,13-18,22-24H2,1-6H3/b26-19+/t28?,30?,31-/m0/s1 |
| InChIKey | MVGRPIGPQRRPRG-OSYZKAFNSA-N |
| XLogP | 6.77 |
| TPSA | 63.27 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 43 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 589.82 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of 7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 15941457) is 7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is COc1cc(C(=O)N(C/C(C)=C/c2ccccc2)C[C@@H]2CCCN2CC2CCC(NC(C)C)CC2)cc2c1OC(C)(C)O2.
What is the InChIKey of 7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MVGRPIGPQRRPRG-OSYZKAFNSA-N. The full InChI is InChI=1S/C36H51N3O4/c1-25(2)37-30-16-14-28(15-17-30)23-38-18-10-13-31(38)24-39(22-26(3)19-27-11-8-7-9-12-27)35(40)29-20-32(41-6)34-33(21-29)42-36(4,5)43-34/h7-9,11-12,19-21,25,28,30-31,37H,10,13-18,22-24H2,1-6H3/b26-19+/t28?,30?,31-/m0/s1.
What are the key properties of 7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 589.82 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,2-dimethyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[[(2S)-1-[[4-(propan-2-ylamino)cyclohexyl]methyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 15941457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 15941457 — identifiers, structure, computed properties (public domain)
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